Molecular mechanism of emodin in inhibiting the activity of Aeromonas hydrophila via AtpE

IF 1.4 4区 农林科学 Q3 FISHERIES North American Journal of Aquaculture Pub Date : 2024-02-21 DOI:10.1002/naaq.10330
Huimin Zhang, Jun Zhou, Xuguang Li, Yanfei Deng, Xianping Ge, Bo Liu
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Abstract

ObjectiveAeromonas hydrophila, a leading pathogen of aquatic organisms, poses a significant challenge in terms of effective and safe inhibition.MethodsThrough the method of experiments and molecular simulations, we discovered that emodin effectively inhibits the A. hydrophila via the binding of emodin with AtpE (ATP synthase subunit C). Bacterial inhibition experiments show that emodin effectively inhibits the activity and growth of A. hydrophila.ResultFurther molecular docking and molecular dynamics simulation revealed that emodin binds directly to AtpE. More specifically, it binds to certain residues of AtpE, including TYR73, LEU70, ALA13, TYR10, MET17, and ALA14, ultimately leading to inhibition of activity.ConclusionConsequently, our discovery sheds new light on exploring the molecular mechanism through which emodin displays antimicrobial activity against A. hydrophila.
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大黄素通过 AtpE 抑制嗜水气单胞菌活性的分子机制
方法通过实验和分子模拟的方法,我们发现大黄素通过与ATPE(ATP合成酶亚基C)的结合有效地抑制了嗜水气单胞菌。结果进一步的分子对接和分子动力学模拟发现,大黄素直接与 AtpE 结合。更具体地说,大黄素与 AtpE 的某些残基结合,包括 TYR73、LEU70、ALA13、TYR10、MET17 和 ALA14,最终导致活性抑制。
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来源期刊
CiteScore
2.50
自引率
0.00%
发文量
46
审稿时长
18-36 weeks
期刊介绍: The North American Journal of Aquaculture publishes papers on new research and practical experience in all areas of intensive and extensive fish culture. Topics include broodstock selection and spawning, nutrition and feeding, health and water quality, facilities and production technology, and the management of ponds, pens, and raceways. The journal will consider papers dealing with ways to improve the husbandry of any aquatic species—marine or freshwater, vertebrate or invertebrate—raised for commercial, scientific, recreational, enhancement, or restoration purposes that may be of interest to practitioners in North America. Its scope includes both basic and applied science, but applied scientific endeavors—including practical experiences, descriptive studies, and other nontraditional, but pertinent works—are emphasized.
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